#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1u2w s TYR 12 N 0.00 0.49 -1.54 1.61 6.14 -1.26 -4.87 117.35 117.93 1u2w s TYR 12 Ca 0.00 -0.08 -0.11 0.00 0.64 0.00 0.00 57.07 57.52 1u2w s TYR 12 Cb 0.00 -0.72 0.08 0.00 0.42 0.00 0.00 41.96 41.75 1u2w s TYR 12 CO 0.00 -0.31 0.76 -0.25 0.64 0.00 0.00 175.55 176.40 1u2w n ASP 13 N 5.19 -2.90 0.19 4.32 9.92 -1.26 -4.81 116.55 127.20 1u2w n ASP 13 Ca -0.06 -0.91 0.04 0.00 -0.53 0.00 0.00 54.79 53.33 1u2w n ASP 13 Cb 0.50 -3.34 0.39 0.00 -0.64 0.00 0.00 41.12 38.03 1u2w n ASP 13 CO 0.00 0.00 0.00 -0.33 0.13 0.00 0.00 177.20 177.00 1u2w h GLU 14 N -1.81 0.00 -0.02 -1.24 4.39 -1.98 0.10 114.58 114.01 1u2w h GLU 14 Ca -0.60 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.08 1u2w h GLU 14 Cb 1.38 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.03 1u2w h GLU 14 CO 0.69 0.35 -0.08 1.49 -1.16 0.00 0.00 179.01 180.30 1u2w h GLU 15 N 0.00 0.10 -0.45 2.33 4.81 -1.99 0.18 114.58 119.56 1u2w h GLU 15 Ca -0.00 -0.07 -0.01 0.00 -0.13 0.00 0.00 59.36 59.14 1u2w h GLU 15 Cb 0.67 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.04 1u2w h GLU 15 CO 0.05 0.70 0.24 -0.22 -0.73 0.00 0.00 179.01 179.04 1u2w h LYS 16 N -0.49 0.64 -0.77 1.92 3.64 -1.86 -0.58 116.57 119.07 1u2w h LYS 16 Ca -0.00 -0.08 0.01 0.00 -1.27 0.00 0.00 60.65 59.31 1u2w h LYS 16 Cb 0.71 -0.12 -0.04 0.00 -0.41 0.00 0.00 32.23 32.37 1u2w h LYS 16 CO 0.02 0.52 0.51 0.28 -2.27 0.00 0.00 179.45 178.50 1u2w h VAL 17 N 0.59 1.18 -0.38 2.00 2.07 -0.80 -1.04 116.25 119.86 1u2w h VAL 17 Ca 0.16 -0.35 -0.11 0.00 0.82 0.00 0.00 66.70 67.21 1u2w h VAL 17 Cb 0.08 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.90 1u2w h VAL 17 CO -0.02 0.19 -0.23 0.78 0.02 0.00 0.00 177.57 178.31 1u2w h ASN 18 N 1.02 0.77 -0.43 0.57 2.35 -0.73 -1.33 115.58 117.80 1u2w h ASN 18 Ca 0.29 -0.28 -0.07 0.00 -0.55 0.00 0.00 56.30 55.69 1u2w h ASN 18 Cb -0.09 -0.21 -0.02 0.00 0.05 0.00 0.00 38.32 38.05 1u2w h ASN 18 CO -0.07 0.97 -0.01 -0.09 -1.65 0.00 0.00 177.43 176.58 1u2w h ARG 19 N 0.66 0.76 -0.39 0.81 2.43 -0.62 -1.30 114.38 116.72 1u2w h ARG 19 Ca 0.09 -0.25 -0.10 0.00 -0.81 0.00 0.00 59.98 58.92 1u2w h ARG 19 Cb 0.73 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.20 1u2w h ARG 19 CO 0.06 0.84 -0.15 0.82 -1.51 0.00 0.00 179.97 180.02 1u2w h ILE 20 N 0.60 1.26 -0.87 1.20 2.04 -1.08 0.65 117.51 121.31 1u2w h ILE 20 Ca 0.12 -1.21 0.05 0.00 1.00 0.00 0.00 64.86 64.81 1u2w h ILE 20 Cb 0.50 1.13 -0.06 0.00 -0.74 0.00 0.00 36.82 37.65 1u2w h ILE 20 CO 0.02 0.41 0.55 1.56 0.00 0.00 0.00 178.15 180.69 1u2w h GLN 21 N 0.65 1.01 -0.23 2.37 4.20 -1.16 0.95 115.11 122.89 1u2w h GLN 21 Ca 0.10 -0.06 0.02 0.00 0.06 0.00 0.00 58.65 58.77 1u2w h GLN 21 Cb 0.63 -0.23 -0.02 0.00 0.30 0.00 0.00 27.48 28.16 1u2w h GLN 21 CO 0.04 0.67 0.09 0.78 -0.67 0.00 0.00 178.83 179.74 1u2w h GLY 22 N 1.04 0.29 0.79 3.46 0.00 -0.55 0.14 103.07 108.24 1u2w h GLY 22 Ca 0.36 -0.06 0.04 0.00 0.00 0.00 0.00 47.33 47.66 1u2w h GLY 22 CO -0.14 0.05 0.27 -0.55 0.00 0.00 0.00 176.54 176.16 1u2w h ASP 23 N 0.21 0.40 -0.26 0.19 3.32 -0.23 -1.69 116.42 118.37 1u2w h ASP 23 Ca 0.10 0.02 -0.07 0.00 0.02 0.00 0.00 57.03 57.09 1u2w h ASP 23 Cb 0.05 -0.06 -0.02 0.00 0.22 0.00 0.00 39.33 39.52 1u2w h ASP 23 CO -0.09 0.28 -0.07 -0.07 -1.72 0.00 0.00 179.24 177.57 1u2w h LEU 24 N 0.52 0.61 -1.42 1.55 3.38 -0.43 -2.90 115.31 116.62 1u2w h LEU 24 Ca 0.21 -0.15 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 1u2w h LEU 24 Cb 0.09 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 1u2w h LEU 24 CO -0.13 0.73 -0.29 1.56 0.09 0.00 0.00 178.44 180.40 1u2w h GLN 25 N 0.58 0.00 -0.09 1.13 4.20 -0.09 -2.82 115.11 118.02 1u2w h GLN 25 Ca 0.11 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.82 1u2w h GLN 25 Cb 0.48 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.26 1u2w h GLN 25 CO 0.03 0.29 0.00 0.25 -0.67 0.00 0.00 178.83 178.73 1u2w n THR 26 N -4.06 0.11 -4.34 -0.54 -2.24 -0.83 -4.85 114.28 97.53 1u2w n THR 26 Ca -0.02 -0.23 -0.20 0.00 -2.27 0.00 0.00 64.05 61.33 1u2w n THR 26 Cb 0.35 0.20 -0.11 0.00 -2.10 0.00 0.00 70.33 68.67 1u2w n THR 26 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 1u2w s VAL 27 N -1.89 1.80 -1.31 2.28 -7.23 -1.06 -5.04 120.40 107.95 1u2w s VAL 27 Ca 0.33 -2.09 -0.11 0.00 -1.81 0.00 0.00 61.98 58.31 1u2w s VAL 27 Cb 0.17 -1.96 0.14 0.00 0.56 0.00 0.00 36.38 35.30 1u2w s VAL 27 CO 0.27 -0.46 1.89 -0.67 -0.31 0.00 0.00 175.10 175.81 1u2w n ASP 28 N -0.09 4.88 -0.03 4.85 2.03 -1.26 -4.68 116.55 122.25 1u2w n ASP 28 Ca -0.10 -3.04 -0.01 0.00 0.52 0.00 0.00 54.79 52.16 1u2w n ASP 28 Cb 0.59 -1.53 0.28 0.00 -0.72 0.00 0.00 41.12 39.74 1u2w n ASP 28 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1u2w h ILE 29 N 3.95 1.20 -0.59 5.18 1.08 -1.96 -1.98 117.51 124.39 1u2w h ILE 29 Ca 0.42 -0.76 0.10 0.00 -0.39 0.00 0.00 64.86 64.23 1u2w h ILE 29 Cb 0.67 0.85 -0.07 0.00 -3.07 0.00 0.00 36.82 35.19 1u2w h ILE 29 CO 1.63 0.27 0.19 0.28 -0.69 0.00 0.00 178.15 179.83 1u2w h SER 30 N 0.58 0.16 -0.48 1.72 0.02 -1.96 -1.36 113.55 112.23 1u2w h SER 30 Ca 0.13 0.08 -0.09 0.00 -0.84 0.00 0.00 61.79 61.07 1u2w h SER 30 Cb 0.30 0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.90 1u2w h SER 30 CO 0.00 0.10 -0.03 1.23 -1.14 0.00 0.00 176.83 176.99 1u2w h GLY 31 N 0.36 0.99 0.81 -3.77 0.00 -1.80 -2.13 103.07 97.53 1u2w h GLY 31 Ca 0.30 -0.71 0.02 0.00 0.00 0.00 0.00 47.33 46.94 1u2w h GLY 31 CO -0.32 0.65 0.07 -2.08 0.00 0.00 0.00 176.54 174.87 1u2w h VAL 32 N 0.84 0.94 -0.95 4.60 2.07 -1.10 -1.33 116.25 121.32 1u2w h VAL 32 Ca 0.15 -0.06 0.03 0.00 0.82 0.00 0.00 66.70 67.64 1u2w h VAL 32 Cb 0.54 0.75 -0.05 0.00 -1.52 0.00 0.00 31.29 31.00 1u2w h VAL 32 CO 0.03 0.03 0.63 0.28 0.02 0.00 0.00 177.57 178.56 1u2w h SER 33 N 0.18 1.05 -0.40 0.57 0.02 -1.04 -0.55 113.55 113.38 1u2w h SER 33 Ca 0.10 -0.02 -0.11 0.00 -0.84 0.00 0.00 61.79 60.92 1u2w h SER 33 Cb 0.07 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1u2w h SER 33 CO -0.10 0.73 -0.18 1.56 -1.14 0.00 0.00 176.83 177.70 1u2w h GLN 34 N 1.23 0.84 -0.10 3.45 4.20 -1.12 -1.18 115.11 122.43 1u2w h GLN 34 Ca 0.37 -0.36 -0.12 0.00 0.06 0.00 0.00 58.65 58.60 1u2w h GLN 34 Cb -0.03 -0.03 0.00 0.00 0.30 0.00 0.00 27.48 27.72 1u2w h GLN 34 CO -0.11 0.99 -0.40 0.97 -0.67 0.00 0.00 178.83 179.62 1u2w h ILE 35 N 0.65 1.38 -0.76 2.54 -0.00 -0.93 -1.22 117.51 119.18 1u2w h ILE 35 Ca 0.09 -1.74 -0.03 0.00 -0.00 0.00 0.00 64.86 63.19 1u2w h ILE 35 Cb 0.73 2.19 -0.04 0.00 -0.00 0.00 0.00 36.82 39.71 1u2w h ILE 35 CO 0.06 0.51 0.36 -0.07 -0.00 0.00 0.00 178.15 179.01 1u2w h LEU 36 N 0.02 0.99 -0.67 2.19 3.38 -1.14 -2.15 115.31 117.93 1u2w h LEU 36 Ca -0.02 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 57.78 1u2w h LEU 36 Cb 1.03 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 41.50 1u2w h LEU 36 CO 0.08 0.84 0.20 0.11 0.09 0.00 0.00 178.44 179.77 1u2w h LYS 37 N 1.08 1.04 -0.17 1.13 1.57 -1.11 0.31 116.57 120.41 1u2w h LYS 37 Ca 0.26 -0.23 0.01 0.00 -1.87 0.00 0.00 60.65 58.82 1u2w h LYS 37 Cb 0.12 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.27 1u2w h LYS 37 CO -0.03 0.91 0.10 0.00 -0.57 0.00 0.00 179.45 179.85 1u2w h ALA 38 N 1.09 0.21 0.00 3.86 0.00 -1.04 -2.94 119.26 120.44 1u2w h ALA 38 Ca 0.21 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 55.02 1u2w h ALA 38 Cb 0.30 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 1u2w h ALA 38 CO -0.01 -0.33 -0.50 0.82 0.00 0.00 0.00 179.25 179.24 1u2w h ILE 39 N 0.20 1.10 0.00 0.00 2.04 -1.11 -3.27 117.51 116.47 1u2w h ILE 39 Ca 0.07 -1.90 -0.05 0.00 1.00 0.00 0.00 64.86 63.98 1u2w h ILE 39 Cb 0.00 2.11 -0.01 0.00 -0.74 0.00 0.00 36.82 38.18 1u2w h ILE 39 CO -0.04 0.49 -0.22 0.00 0.00 0.00 0.00 178.15 178.39 1u2w h ALA 40 N 1.50 1.06 -2.40 1.87 0.00 -0.20 -2.82 119.26 118.27 1u2w h ALA 40 Ca -0.01 -0.20 -0.57 0.00 0.00 0.00 0.00 54.91 54.14 1u2w h ALA 40 Cb 1.07 -0.03 0.07 0.00 0.00 0.00 0.00 17.79 18.90 1u2w h ALA 40 CO 0.07 0.27 0.74 -3.47 0.00 0.00 0.00 179.25 176.86 1u2w n ASP 41 N -3.44 3.12 -0.25 0.00 2.03 -1.20 -4.74 116.55 112.07 1u2w n ASP 41 Ca -0.00 1.12 -0.06 0.00 0.52 0.00 0.00 54.79 56.36 1u2w n ASP 41 Cb 0.40 -1.46 -0.02 0.00 -0.72 0.00 0.00 41.12 39.32 1u2w n ASP 41 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 1u2w h GLU 42 N 5.04 -0.15 -0.38 -0.67 3.07 -1.94 0.26 114.58 119.82 1u2w h GLU 42 Ca -0.45 0.01 -0.09 0.00 -0.50 0.00 0.00 59.36 58.33 1u2w h GLU 42 Cb 1.26 0.03 -0.02 0.00 -0.84 0.00 0.00 28.75 29.18 1u2w h GLU 42 CO 0.82 -0.10 -0.13 -0.91 -1.40 0.00 0.00 179.01 177.29 1u2w h ASN 43 N -0.15 0.68 0.06 1.42 2.35 -1.94 -2.18 115.58 115.83 1u2w h ASN 43 Ca 0.22 -0.20 -0.14 0.00 -0.55 0.00 0.00 56.30 55.63 1u2w h ASN 43 Cb 0.56 -0.18 -0.01 0.00 0.05 0.00 0.00 38.32 38.73 1u2w h ASN 43 CO -0.76 0.84 -0.47 0.03 -1.65 0.00 0.00 177.43 175.41 1u2w h ARG 44 N 0.63 0.48 -0.74 0.81 3.08 -1.54 -1.10 114.38 116.00 1u2w h ARG 44 Ca 0.11 -0.27 -0.01 0.00 0.07 0.00 0.00 59.98 59.88 1u2w h ARG 44 Cb 0.59 0.02 -0.04 0.00 0.08 0.00 0.00 29.97 30.62 1u2w h ARG 44 CO 0.04 0.86 0.44 0.00 -1.07 0.00 0.00 179.97 180.24 1u2w h ALA 45 N 1.10 0.95 -0.23 0.04 0.00 -0.26 0.16 119.26 121.02 1u2w h ALA 45 Ca 0.02 -0.09 0.02 0.00 0.00 0.00 0.00 54.91 54.86 1u2w h ALA 45 Cb 0.98 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 1u2w h ALA 45 CO 0.09 0.43 0.08 0.87 0.00 0.00 0.00 179.25 180.71 1u2w h LYS 46 N 1.02 0.18 -0.18 0.00 1.57 -0.92 0.14 116.57 118.37 1u2w h LYS 46 Ca 0.27 -0.01 0.05 0.00 -1.87 0.00 0.00 60.65 59.09 1u2w h LYS 46 Cb -0.02 -0.04 -0.06 0.00 0.08 0.00 0.00 32.23 32.19 1u2w h LYS 46 CO -0.05 0.12 -0.18 0.82 -0.57 0.00 0.00 179.45 179.59 1u2w h ILE 47 N 0.19 0.52 -0.25 1.86 2.04 -0.94 0.22 117.51 121.14 1u2w h ILE 47 Ca 0.10 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.99 1u2w h ILE 47 Cb 0.07 0.52 -0.03 0.00 -0.74 0.00 0.00 36.82 36.64 1u2w h ILE 47 CO -0.10 0.00 0.07 0.74 0.00 0.00 0.00 178.15 178.85 1u2w h THR 48 N -0.20 0.90 -0.95 -0.27 2.02 -0.40 -0.49 112.91 113.52 1u2w h THR 48 Ca 0.12 -0.06 0.02 0.00 0.77 0.00 0.00 66.41 67.26 1u2w h THR 48 Cb 0.38 0.72 -0.05 0.00 -1.74 0.00 0.00 68.15 67.46 1u2w h THR 48 CO -0.30 0.03 0.62 0.22 0.37 0.00 0.00 175.52 176.46 1u2w h TYR 49 N 0.17 1.17 -0.92 3.16 3.20 -0.44 -1.70 116.97 121.61 1u2w h TYR 49 Ca 0.11 0.03 0.03 0.00 3.14 0.00 0.00 58.73 62.04 1u2w h TYR 49 Cb 0.10 -0.39 -0.05 0.00 1.54 0.00 0.00 36.73 37.92 1u2w h TYR 49 CO -0.14 0.71 0.60 0.00 -1.64 0.00 0.00 178.16 177.68 1u2w h ALA 50 N 1.37 1.20 0.00 1.82 0.00 0.52 -1.82 119.26 122.34 1u2w h ALA 50 Ca 0.36 -0.05 0.00 0.00 0.00 0.00 0.00 54.91 55.23 1u2w h ALA 50 Cb -0.07 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.38 1u2w h ALA 50 CO -0.10 0.49 0.00 -0.07 0.00 0.00 0.00 179.25 179.57 1u2w h LEU 51 N 1.18 0.00 -0.96 0.00 3.38 -0.94 -1.36 115.31 116.62 1u2w h LEU 51 Ca 0.36 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.33 1u2w h LEU 51 Cb -0.04 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1u2w h LEU 51 CO -0.11 0.00 0.00 0.00 0.09 0.00 0.00 178.44 178.42 1u2w n GLN 53 N -2.87 0.47 -4.05 0.00 1.13 -0.82 -4.97 117.38 106.27 1u2w n GLN 53 Ca 0.02 0.19 -0.32 0.00 -1.94 0.00 0.00 57.00 54.95 1u2w n GLN 53 Cb 0.34 -1.29 -0.06 0.00 0.11 0.00 0.00 30.24 29.34 1u2w n GLN 53 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1u2w s ASP 54 N -6.81 5.78 0.06 1.08 -0.00 -0.58 -5.04 116.67 111.16 1u2w s ASP 54 Ca -0.30 0.14 -0.20 0.00 -0.00 0.00 0.00 52.55 52.19 1u2w s ASP 54 Cb 0.11 -1.66 -0.12 0.00 -0.00 0.00 0.00 42.92 41.25 1u2w s ASP 54 CO 0.39 0.23 1.45 -0.33 -0.00 0.00 0.00 175.17 176.92 1u2w h GLU 55 N 3.73 0.35 -3.76 8.23 5.08 -1.88 -3.39 114.58 122.94 1u2w h GLU 55 Ca -0.48 -0.13 -0.22 0.00 -1.00 0.00 0.00 59.36 57.53 1u2w h GLU 55 Cb 1.17 -0.02 -0.27 0.00 0.50 0.00 0.00 28.75 30.13 1u2w h GLU 55 CO 0.65 0.61 -0.72 -1.21 -1.00 0.00 0.00 179.01 177.35 1u2w s GLU 56 N -4.76 0.04 0.07 2.33 2.02 -1.25 -4.20 118.70 112.95 1u2w s GLU 56 Ca -0.14 -0.08 0.04 0.00 0.02 0.00 0.00 54.97 54.81 1u2w s GLU 56 Cb 0.06 0.02 -0.03 0.00 0.10 0.00 0.00 34.13 34.28 1u2w s GLU 56 CO 0.74 -0.01 -0.11 -0.51 0.02 0.00 0.00 175.26 175.39 1u2w s LEU 57 N -0.20 2.29 0.49 1.80 1.43 -0.06 -4.85 118.68 119.57 1u2w s LEU 57 Ca -0.02 -0.63 -0.00 0.00 -1.03 0.00 0.00 54.13 52.45 1u2w s LEU 57 Cb -0.01 -0.36 0.01 0.00 0.03 0.00 0.00 46.19 45.85 1u2w s LEU 57 CO -0.00 -0.15 0.72 0.00 0.23 0.00 0.00 176.35 177.15 1u2w h VAL 59 N 0.25 1.10 -0.27 0.00 3.04 -2.00 -2.48 116.25 115.89 1u2w h VAL 59 Ca -0.45 -0.41 -0.14 0.00 -1.01 0.00 0.00 66.70 64.69 1u2w h VAL 59 Cb 1.26 1.04 -0.00 0.00 -2.01 0.00 0.00 31.29 31.58 1u2w h VAL 59 CO 0.56 0.13 -0.37 0.00 -1.01 0.00 0.00 177.57 176.89 1u2w h ASP 61 N 0.47 0.54 -0.16 0.00 3.32 -1.86 -1.08 116.42 117.65 1u2w h ASP 61 Ca 0.03 0.04 -0.04 0.00 0.02 0.00 0.00 57.03 57.08 1u2w h ASP 61 Cb 0.96 -0.06 -0.00 0.00 0.22 0.00 0.00 39.33 40.44 1u2w h ASP 61 CO 0.09 0.33 -0.06 0.40 -1.72 0.00 0.00 179.24 178.28 1u2w h ILE 62 N 0.68 1.30 -0.72 0.35 2.04 -1.24 0.47 117.51 120.39 1u2w h ILE 62 Ca 0.32 -1.06 0.03 0.00 1.00 0.00 0.00 64.86 65.15 1u2w h ILE 62 Cb 0.25 1.67 -0.05 0.00 -0.74 0.00 0.00 36.82 37.96 1u2w h ILE 62 CO -0.21 0.32 0.45 0.00 0.00 0.00 0.00 178.15 178.70 1u2w h ALA 63 N 0.70 0.94 -0.19 1.87 0.00 -0.97 -0.75 119.26 120.86 1u2w h ALA 63 Ca 0.04 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.88 1u2w h ALA 63 Cb 0.51 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1u2w h ALA 63 CO 0.02 0.23 -0.08 -0.97 0.00 0.00 0.00 179.25 178.45 1u2w h ASN 64 N 0.87 0.40 -0.37 0.00 -1.24 -1.08 0.23 115.58 114.40 1u2w h ASN 64 Ca 0.29 -0.40 0.07 0.00 0.71 0.00 0.00 56.30 56.97 1u2w h ASN 64 Cb 0.03 -0.11 -0.07 0.00 0.73 0.00 0.00 38.32 38.90 1u2w h ASN 64 CO -0.11 0.71 -0.05 0.40 -1.29 0.00 0.00 177.43 177.08 1u2w h ILE 65 N 0.09 0.67 0.00 2.57 2.04 -0.73 -2.83 117.51 119.32 1u2w h ILE 65 Ca 0.04 -0.01 -0.04 0.00 1.00 0.00 0.00 64.86 65.85 1u2w h ILE 65 Cb 0.55 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 37.25 1u2w h ILE 65 CO 0.03 0.01 -0.21 -0.07 0.00 0.00 0.00 178.15 177.90 1u2w h LEU 66 N 0.04 0.00 -0.85 1.44 4.07 -1.08 -3.47 115.31 115.46 1u2w h LEU 66 Ca 0.18 0.00 -0.16 0.00 0.08 0.00 0.00 57.88 57.97 1u2w h LEU 66 Cb 0.26 0.00 0.05 0.00 1.08 0.00 0.00 40.66 42.06 1u2w h LEU 66 CO -0.34 0.21 -0.28 0.61 -1.08 0.00 0.00 178.44 177.56 1u2w n GLY 67 N 0.45 0.33 3.46 0.83 0.00 0.69 -5.05 105.19 105.91 1u2w n GLY 67 Ca 0.01 -0.31 -0.22 0.00 0.00 0.00 0.00 46.02 45.50 1u2w n GLY 67 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 1u2w s VAL 68 N -3.10 1.33 0.64 1.61 -7.23 -0.41 -5.04 120.40 108.20 1u2w s VAL 68 Ca 0.23 -2.01 -0.13 0.00 -1.81 0.00 0.00 61.98 58.26 1u2w s VAL 68 Cb -0.10 -2.77 -0.01 0.00 0.56 0.00 0.00 36.38 34.05 1u2w s VAL 68 CO 0.29 -0.04 1.06 0.42 -0.31 0.00 0.00 175.10 176.51 1u2w s THR 69 N -3.20 3.96 0.26 5.32 -4.23 -1.26 -4.51 115.64 111.98 1u2w s THR 69 Ca 0.35 0.77 -0.03 0.00 -1.18 0.00 0.00 61.69 61.60 1u2w s THR 69 Cb 0.08 -3.41 0.25 0.00 1.34 0.00 0.00 72.50 70.77 1u2w s THR 69 CO 0.15 -0.70 1.87 0.40 -0.54 0.00 0.00 174.62 175.80 1u2w h ILE 70 N -0.16 1.07 -0.40 2.99 2.04 -1.92 -1.77 117.51 119.37 1u2w h ILE 70 Ca -0.45 -0.38 0.03 0.00 1.00 0.00 0.00 64.86 65.06 1u2w h ILE 70 Cb 1.21 -0.14 -0.04 0.00 -0.74 0.00 0.00 36.82 37.12 1u2w h ILE 70 CO 0.57 0.20 0.18 0.00 0.00 0.00 0.00 178.15 179.11 1u2w h ALA 71 N 1.44 0.49 -0.41 1.87 0.00 -1.98 -0.83 119.26 119.84 1u2w h ALA 71 Ca 0.42 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.36 1u2w h ALA 71 Cb 0.18 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1u2w h ALA 71 CO -0.18 -0.19 0.27 -0.97 0.00 0.00 0.00 179.25 178.19 1u2w h ASN 72 N 0.37 0.47 -0.73 0.00 -1.24 -1.79 -0.45 115.58 112.21 1u2w h ASN 72 Ca 0.17 -0.01 0.02 0.00 0.71 0.00 0.00 56.30 57.19 1u2w h ASN 72 Cb 0.10 -0.12 -0.04 0.00 0.73 0.00 0.00 38.32 38.99 1u2w h ASN 72 CO -0.14 0.34 0.47 0.00 -1.29 0.00 0.00 177.43 176.81 1u2w h ALA 73 N 1.15 0.95 -0.64 1.57 0.00 -1.24 -0.57 119.26 120.48 1u2w h ALA 73 Ca 0.15 -0.04 0.06 0.00 0.00 0.00 0.00 54.91 55.08 1u2w h ALA 73 Cb -0.06 -0.26 -0.05 0.00 0.00 0.00 0.00 17.79 17.41 1u2w h ALA 73 CO -0.03 0.29 0.35 0.77 0.00 0.00 0.00 179.25 180.63 1u2w h SER 74 N 0.94 0.51 -0.52 0.00 0.02 -0.62 0.21 113.55 114.10 1u2w h SER 74 Ca 0.28 0.03 -0.02 0.00 -0.84 0.00 0.00 61.79 61.25 1u2w h SER 74 Cb -0.04 -0.07 -0.02 0.00 0.14 0.00 0.00 62.40 62.41 1u2w h SER 74 CO -0.09 0.33 0.26 -0.74 -1.14 0.00 0.00 176.83 175.46 1u2w h HIS 75 N 0.65 0.75 -0.45 3.45 6.17 -0.71 0.70 115.15 125.71 1u2w h HIS 75 Ca 0.29 -0.03 -0.08 0.00 0.71 0.00 0.00 60.37 61.25 1u2w h HIS 75 Cb 0.18 -0.23 -0.02 0.00 2.52 0.00 0.00 27.41 29.86 1u2w h HIS 75 CO -0.08 0.58 -0.05 0.45 0.71 0.00 0.00 177.93 179.54 1u2w h HIS 76 N 0.70 0.84 -0.15 5.26 3.86 -0.66 -2.39 115.15 122.61 1u2w h HIS 76 Ca 0.18 -0.13 -0.16 0.00 -1.16 0.00 0.00 60.37 59.10 1u2w h HIS 76 Cb 0.11 -0.22 -0.01 0.00 1.06 0.00 0.00 27.41 28.35 1u2w h HIS 76 CO -0.01 0.80 -0.60 -0.07 0.86 0.00 0.00 177.93 178.92 1u2w h LEU 77 N 0.72 0.55 -0.32 2.43 3.38 -0.54 -1.84 115.31 119.70 1u2w h LEU 77 Ca 0.13 -0.31 0.00 0.00 0.09 0.00 0.00 57.88 57.80 1u2w h LEU 77 Cb 0.51 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 1u2w h LEU 77 CO 0.03 1.02 0.21 0.03 0.09 0.00 0.00 178.44 179.81 1u2w h ARG 78 N 0.36 0.41 -0.44 1.13 3.08 -0.65 0.93 114.38 119.21 1u2w h ARG 78 Ca -0.00 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 60.00 1u2w h ARG 78 Cb 1.14 -0.09 -0.02 0.00 0.08 0.00 0.00 29.97 31.08 1u2w h ARG 78 CO 0.11 0.27 0.21 1.15 -1.07 0.00 0.00 179.97 180.64 1u2w h THR 79 N 0.42 1.18 -0.76 2.04 2.02 -1.34 -0.46 112.91 116.02 1u2w h THR 79 Ca 0.12 -0.52 -0.04 0.00 0.77 0.00 0.00 66.41 66.73 1u2w h THR 79 Cb -0.04 0.72 -0.03 0.00 -1.74 0.00 0.00 68.15 67.05 1u2w h THR 79 CO -0.03 0.20 0.31 -0.07 0.37 0.00 0.00 175.52 176.30 1u2w h LEU 80 N 0.57 1.04 -0.87 2.58 3.38 -1.17 -2.95 115.31 117.90 1u2w h LEU 80 Ca 0.15 -0.17 -0.05 0.00 0.09 0.00 0.00 57.88 57.90 1u2w h LEU 80 Cb 0.12 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.58 1u2w h LEU 80 CO -0.02 0.92 0.22 0.22 0.09 0.00 0.00 178.44 179.88 1u2w h TYR 81 N 1.09 1.09 0.00 1.13 3.20 -0.40 -0.61 116.97 122.46 1u2w h TYR 81 Ca 0.25 -0.10 -0.01 0.00 3.14 0.00 0.00 58.73 62.02 1u2w h TYR 81 Cb 0.20 -0.32 -0.00 0.00 1.54 0.00 0.00 36.73 38.15 1u2w h TYR 81 CO 0.02 0.86 -0.03 -0.22 -1.64 0.00 0.00 178.16 177.15 1u2w h LYS 82 N 1.02 0.00 -0.47 1.82 3.64 -0.91 -2.43 116.57 119.24 1u2w h LYS 82 Ca 0.23 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.61 1u2w h LYS 82 Cb 0.28 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.10 1u2w h LYS 82 CO -0.01 0.03 0.00 1.04 -2.27 0.00 0.00 179.45 178.24 1u2w n GLN 83 N -3.20 2.70 -1.43 1.90 1.13 -0.82 -4.96 117.38 112.69 1u2w n GLN 83 Ca -0.01 -2.24 -0.14 0.00 -1.94 0.00 0.00 57.00 52.66 1u2w n GLN 83 Cb 0.21 -1.39 -0.06 0.00 0.11 0.00 0.00 30.24 29.11 1u2w n GLN 83 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 1u2w n GLY 84 N 0.98 1.48 0.13 1.08 0.00 -0.92 -4.91 105.19 103.04 1u2w n GLY 84 Ca 0.16 -0.34 -0.09 0.00 0.00 0.00 0.00 46.02 45.74 1u2w n GLY 84 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1u2w h VAL 85 N 0.00 1.48 -3.79 1.61 2.07 -1.37 -3.35 116.25 112.89 1u2w h VAL 85 Ca -0.30 -2.58 -0.44 0.00 0.82 0.00 0.00 66.70 64.20 1u2w h VAL 85 Cb 0.94 2.45 -0.20 0.00 -1.52 0.00 0.00 31.29 32.96 1u2w h VAL 85 CO 0.43 0.76 -0.78 0.68 0.02 0.00 0.00 177.57 178.68 1u2w s VAL 86 N -3.22 1.32 0.37 2.57 -7.23 -1.24 0.79 120.40 113.75 1u2w s VAL 86 Ca -0.03 -1.52 0.09 0.00 -1.81 0.00 0.00 61.98 58.70 1u2w s VAL 86 Cb 0.10 -1.35 -0.07 0.00 0.56 0.00 0.00 36.38 35.62 1u2w s VAL 86 CO 0.83 -0.27 -0.03 0.20 -0.31 0.00 0.00 175.10 175.52 1u2w s ASN 87 N -2.06 3.90 0.13 4.85 0.01 0.11 -4.46 114.94 117.41 1u2w s ASN 87 Ca 0.04 -1.20 0.04 0.00 -0.71 0.00 0.00 52.86 51.03 1u2w s ASN 87 Cb -0.08 -0.40 -0.04 0.00 0.41 0.00 0.00 41.25 41.13 1u2w s ASN 87 CO 0.03 -0.30 -0.09 0.72 -1.51 0.00 0.00 177.10 175.95 1u2w s PHE 88 N -2.62 1.15 0.00 2.20 -0.12 -1.26 -1.33 117.98 116.00 1u2w s PHE 88 Ca 0.34 -0.78 0.00 0.00 -0.05 0.00 0.00 56.93 56.44 1u2w s PHE 88 Cb 0.04 -0.60 0.00 0.00 -0.63 0.00 0.00 43.02 41.83 1u2w s PHE 88 CO 0.18 0.01 0.27 -2.13 -0.05 0.00 0.00 175.22 173.50 1u2w n ARG 89 N -0.06 0.00 0.00 1.99 0.63 -0.89 -4.98 116.66 113.35 1u2w n ARG 89 Ca -0.11 -0.27 0.00 0.00 -0.92 0.00 0.00 57.85 56.55 1u2w n ARG 89 Cb 0.60 -0.30 0.00 0.00 0.45 0.00 0.00 32.46 33.21 1u2w n ARG 89 CO 0.00 0.00 0.00 1.47 -2.51 0.00 0.00 177.63 176.59 1u2w n LEU 94 N 0.00 0.00 -4.71 6.15 -0.00 -1.26 -1.39 117.00 115.80 1u2w n LEU 94 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 56.01 55.59 1u2w n LEU 94 Cb 0.47 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.86 1u2w n LEU 94 CO 0.00 0.00 0.71 0.00 -0.00 0.00 0.00 177.39 178.10 1u2w s ALA 95 N 0.00 3.20 -0.09 1.47 0.00 -1.26 -5.04 121.76 120.04 1u2w s ALA 95 Ca 0.00 0.55 0.02 0.00 0.00 0.00 0.00 51.96 52.53 1u2w s ALA 95 Cb 0.00 -3.36 -0.02 0.00 0.00 0.00 0.00 23.12 19.74 1u2w s ALA 95 CO 0.00 -0.29 -0.16 -0.51 0.00 0.00 0.00 175.76 174.81 1u2w s LEU 96 N 1.13 2.60 0.03 0.00 1.02 -0.48 -4.28 118.68 118.69 1u2w s LEU 96 Ca 0.52 -0.32 0.01 0.00 0.02 0.00 0.00 54.13 54.36 1u2w s LEU 96 Cb -0.21 -1.55 -0.04 0.00 0.02 0.00 0.00 46.19 44.41 1u2w s LEU 96 CO 0.27 0.24 0.09 -0.31 0.02 0.00 0.00 176.35 176.66 1u2w s TYR 97 N -0.12 3.27 0.13 0.29 2.02 0.14 -2.09 117.35 120.99 1u2w s TYR 97 Ca -0.02 0.16 -0.03 0.00 -0.37 0.00 0.00 57.07 56.81 1u2w s TYR 97 Cb -0.14 -1.69 -0.03 0.00 -0.40 0.00 0.00 41.96 39.70 1u2w s TYR 97 CO 0.04 0.54 0.09 -1.54 -1.57 0.00 0.00 175.55 173.11 1u2w s SER 98 N -2.06 0.27 0.36 2.29 1.04 -0.44 -0.88 113.70 114.27 1u2w s SER 98 Ca 0.26 -1.11 -0.28 0.00 0.48 0.00 0.00 55.95 55.30 1u2w s SER 98 Cb -0.12 0.31 -0.12 0.00 0.10 0.00 0.00 66.02 66.20 1u2w s SER 98 CO 0.18 -0.75 1.41 -0.11 0.98 0.00 0.00 173.24 174.96 1u2w n LEU 99 N -0.10 4.24 -0.00 2.42 7.94 -1.26 0.08 117.00 130.32 1u2w n LEU 99 Ca -0.07 1.22 -0.10 0.00 -1.11 0.00 0.00 56.01 55.95 1u2w n LEU 99 Cb 0.63 -1.56 -0.04 0.00 0.53 0.00 0.00 43.42 42.98 1u2w n LEU 99 CO 0.29 -0.11 0.81 1.23 -1.11 0.00 0.00 177.39 178.50 1u2w h GLY 100 N 2.90 0.02 -1.75 -3.96 0.00 0.25 -3.38 103.07 97.14 1u2w h GLY 100 Ca -0.49 0.10 0.18 0.00 0.00 0.00 0.00 47.33 47.13 1u2w h GLY 100 CO 0.64 -0.09 0.60 0.51 0.00 0.00 0.00 176.54 178.20 1u2w s ASP 101 N -5.13 -0.03 0.53 0.19 1.47 -1.26 -4.80 116.67 107.64 1u2w s ASP 101 Ca -0.14 -0.57 0.23 0.00 1.18 0.00 0.00 52.55 53.25 1u2w s ASP 101 Cb 0.09 0.46 1.47 0.00 -0.34 0.00 0.00 42.92 44.60 1u2w s ASP 101 CO 0.68 -0.90 2.14 -0.08 0.68 0.00 0.00 175.17 177.69 1u2w h GLU 102 N 2.00 0.00 -0.64 2.11 4.57 -1.99 -2.62 114.58 118.00 1u2w h GLU 102 Ca -0.27 0.00 0.02 0.00 -1.18 0.00 0.00 59.36 57.94 1u2w h GLU 102 Cb 1.22 0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 29.77 1u2w h GLU 102 CO 0.33 0.06 0.40 0.45 -1.18 0.00 0.00 179.01 179.08 1u2w h HIS 103 N 0.00 0.76 -0.44 0.92 3.86 -1.99 -1.63 115.15 116.62 1u2w h HIS 103 Ca -0.00 0.02 0.00 0.00 -1.16 0.00 0.00 60.37 59.23 1u2w h HIS 103 Cb 0.13 -0.25 -0.02 0.00 1.06 0.00 0.00 27.41 28.33 1u2w h HIS 103 CO 0.00 0.44 0.28 0.82 0.86 0.00 0.00 177.93 180.32 1u2w h ILE 104 N 0.80 1.13 -0.61 2.45 1.08 -1.85 -1.33 117.51 119.18 1u2w h ILE 104 Ca 0.26 -0.27 0.08 0.00 -0.39 0.00 0.00 64.86 64.53 1u2w h ILE 104 Cb 0.00 0.52 -0.07 0.00 -3.07 0.00 0.00 36.82 34.21 1u2w h ILE 104 CO -0.10 0.13 0.26 -0.09 -0.69 0.00 0.00 178.15 177.66 1u2w h ARG 105 N 0.59 0.46 -0.31 2.37 2.43 -1.43 -2.30 114.38 116.19 1u2w h ARG 105 Ca 0.16 -0.03 -0.10 0.00 -0.81 0.00 0.00 59.98 59.20 1u2w h ARG 105 Cb -0.03 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.41 1u2w h ARG 105 CO -0.03 0.30 -0.20 1.96 -1.51 0.00 0.00 179.97 180.49 1u2w h GLN 106 N 0.47 0.69 -0.48 0.20 1.08 -1.03 -1.56 115.11 114.48 1u2w h GLN 106 Ca 0.30 -0.32 0.05 0.00 -1.45 0.00 0.00 58.65 57.23 1u2w h GLN 106 Cb 0.32 -0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.69 1u2w h GLN 106 CO -0.26 0.93 0.20 0.82 -0.95 0.00 0.00 178.83 179.57 1u2w h ILE 107 N 0.45 0.89 -0.35 2.54 2.04 -1.09 0.24 117.51 122.22 1u2w h ILE 107 Ca 0.06 -0.14 0.05 0.00 1.00 0.00 0.00 64.86 65.83 1u2w h ILE 107 Cb 0.75 0.45 -0.04 0.00 -0.74 0.00 0.00 36.82 37.24 1u2w h ILE 107 CO 0.06 0.07 0.10 -0.03 0.00 0.00 0.00 178.15 178.35 1u2w h MET 108 N 0.40 0.23 -0.06 2.37 4.05 -1.02 -1.42 114.93 119.49 1u2w h MET 108 Ca 0.22 -0.01 -0.17 0.00 -0.28 0.00 0.00 59.70 59.46 1u2w h MET 108 Cb 0.19 -0.05 -0.01 0.00 -0.80 0.00 0.00 31.60 30.93 1u2w h MET 108 CO -0.20 0.15 -0.71 0.52 0.23 0.00 0.00 176.91 176.91 1u2w h MET 109 N 0.24 0.31 -0.40 0.39 2.86 -0.76 -1.87 114.93 115.69 1u2w h MET 109 Ca 0.16 -0.25 -0.09 0.00 -2.06 0.00 0.00 59.70 57.47 1u2w h MET 109 Cb 0.16 0.05 -0.01 0.00 0.06 0.00 0.00 31.60 31.86 1u2w h MET 109 CO -0.19 0.90 -0.09 0.82 1.06 0.00 0.00 176.91 179.40 1u2w h ILE 110 N 0.21 1.27 -0.42 -1.22 2.04 -0.84 0.30 117.51 118.85 1u2w h ILE 110 Ca -0.02 -1.18 -0.09 0.00 1.00 0.00 0.00 64.86 64.56 1u2w h ILE 110 Cb 1.27 1.21 -0.02 0.00 -0.74 0.00 0.00 36.82 38.55 1u2w h ILE 110 CO 0.12 0.40 -0.11 0.00 0.00 0.00 0.00 178.15 178.55 1u2w h ALA 111 N 0.85 1.02 -0.29 1.87 0.00 -1.09 -0.22 119.26 121.41 1u2w h ALA 111 Ca 0.10 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.66 1u2w h ALA 111 Cb 0.62 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 18.23 1u2w h ALA 111 CO 0.04 0.59 -0.00 -0.07 0.00 0.00 0.00 179.25 179.81 1u2w h LEU 112 N 0.68 0.50 -0.46 0.00 3.38 -1.27 -1.48 115.31 116.66 1u2w h LEU 112 Ca 0.12 -0.31 0.02 0.00 0.09 0.00 0.00 57.88 57.80 1u2w h LEU 112 Cb 0.58 -0.13 -0.03 0.00 0.09 0.00 0.00 40.66 41.16 1u2w h LEU 112 CO 0.04 0.69 0.27 0.00 0.09 0.00 0.00 178.44 179.53 1u2w h ALA 113 N 0.83 0.58 -0.90 1.53 0.00 -0.63 -2.80 119.26 117.88 1u2w h ALA 113 Ca 0.08 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.98 1u2w h ALA 113 Cb 0.43 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.05 1u2w h ALA 113 CO 0.02 -0.04 0.55 1.25 0.00 0.00 0.00 179.25 181.02 1u2w h HIS 114 N 0.55 1.17 0.00 0.00 -0.00 -0.84 -2.48 115.15 113.56 1u2w h HIS 114 Ca 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 60.37 60.55 1u2w h HIS 114 Cb 0.01 -0.39 0.00 0.00 -0.00 0.00 0.00 27.41 27.03 1u2w h HIS 114 CO -0.07 0.77 0.00 -0.22 -0.00 0.00 0.00 177.93 178.41 1u2w h LYS 115 N 1.23 0.00 0.00 5.26 1.63 -1.00 -2.85 116.57 120.84 1u2w h LYS 115 Ca 0.32 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 60.12 1u2w h LYS 115 Cb -0.07 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.56 1u2w h LYS 115 CO -0.06 0.00 -0.18 1.63 -3.45 0.00 0.00 179.45 177.39 1u2w n LYS 116 N -2.82 0.03 -2.05 1.90 4.76 -0.93 -4.91 118.16 114.14 1u2w n LYS 116 Ca 0.00 0.02 -0.36 0.00 -2.87 0.00 0.00 58.31 55.11 1u2w n LYS 116 Cb 0.24 -1.53 0.03 0.00 -1.84 0.00 0.00 35.03 31.92 1u2w n LYS 116 CO 0.00 0.00 0.00 -1.21 -1.37 0.00 0.00 177.40 174.82 1u2w s GLU 117 N -3.02 3.04 -0.26 1.97 2.02 -1.08 -5.02 118.70 116.35 1u2w s GLU 117 Ca 0.12 1.78 -0.14 0.00 0.02 0.00 0.00 54.97 56.75 1u2w s GLU 117 Cb 0.18 -1.94 -0.04 0.00 0.10 0.00 0.00 34.13 32.43 1u2w s GLU 117 CO 0.60 -1.14 0.35 0.08 0.02 0.00 0.00 175.26 175.17 1u2w s VAL 118 N -1.64 5.20 0.00 2.63 1.01 -1.26 -5.11 120.40 121.22 1u2w s VAL 118 Ca 0.76 0.53 0.00 0.00 0.00 0.00 0.00 61.98 63.28 1u2w s VAL 118 Cb -0.29 -3.68 0.00 0.00 0.00 0.00 0.00 36.38 32.41 1u2w s VAL 118 CO 0.32 0.19 0.00 1.17 0.00 0.00 0.00 175.10 176.78